methyl 3-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate

• ChemBase编号: 597106
• 分子式: C17H16FN3O4S
• 平均质量: 377.3900432
• 单一同位素质量: 377.08455523
• SMILES: n12c(nc(c2)c2cc(c(cc2)OC)F)scc1C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C17H16FN3O4S/c1-24-14-4-3-10(7-11(14)18)12-8-21-13(9-26-17(21)20-12)16(23)19-6-5-15(22)25-2/h3-4,7-9H,5-6H2,1-2H3,(H,19,23)
• InChIKey: FCPVOBBOCCZTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate
• 别名: methyl N-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.008116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6649437
• LogD (pH = 7.4): 1.6665442
• Log P: 1.6665647
• 摩尔折射率: 104.3619 cm^3
• 极化性: 36.181053 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.19
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5